N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide

C25H36N4O3 — CID 78863289

IUPACN,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C25H36N4O3/c1-6-27(7-2)24(30)18-26-13-8-14-28(16-15-26)25(31)23-17-19(3)29(20(23)4)21-9-11-22(32-5)12-10-21/h9-12,17H,6-8,13-16,18H2,1-5H3
InChIKeyKAFJVSDKOSCQBW-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.12
Rot. Bonds7

About N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 78863289) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID78863289
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C25H36N4O3/c1-6-27(7-2)24(30)18-26-13-8-14-28(16-15-26)25(31)23-17-19(3)29(20(23)4)21-9-11-22(32-5)12-10-21/h9-12,17H,6-8,13-16,18H2,1-5H3
InChIKeyKAFJVSDKOSCQBW-UHFFFAOYSA-N
XLogP3.12
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 78898457
4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279739
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
2-[ethyl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119206183
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958860
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55972979
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119595513
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 78863289) is N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is KAFJVSDKOSCQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-6-27(7-2)24(30)18-26-13-8-14-28(16-15-26)25(31)23-17-19(3)29(20(23)4)21-9-11-22(32-5)12-10-21/h9-12,17H,6-8,13-16,18H2,1-5H3.
What are the key properties of N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 440.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 78863289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).